Structure of Calcium-Sensing Receptor in complex with positive allosteric modulator '6218
Resolution: 2.8 Å
EM Method: Single-particle
Fitted PDBs: 9c1p
Q-score: 0.568
Liu F, Wu CG, Tu CL, Glenn I, Meyerowitz J, Kaplan AL, Lyu J, Cheng Z, Tarkhanova OO, Moroz YS, Irwin JJ, Chang W, Shoichet BK, Skiniotis G
Science (2024) 385 pp. eado1868-eado1868 [ Pubmed: 39298584 DOI: doi:10.1126/science.ado1868 ]
- Phosphate ion (94 Da, Ligand)
- Tryptophan (204 Da, Ligand)
- Extracellular calcium-sensing receptor (108 kDa, Protein from Homo sapiens)
- Extracellular calcium-sensing receptor (105 kDa, Protein from Homo sapiens)
- Calcium ion (40 Da, Ligand)
- 2-acetamido-2-deoxy-beta-d-glucopyranose (221 Da, Ligand)
- (5r)-n-[2-(1,2-benzothiazol-3-yl)ethyl]-1-methyl-2,3,4,5-tetrahydro-1h-1-benzazepin-5-amine (337 Da, Ligand)
- Calcium-sensing receptor bound to compound '6218 (Complex from Homo sapiens)
Structure of Calcium-Sensing Receptor in complex with positive allosteric modulator '54149
Resolution: 2.8 Å
EM Method: Single-particle
Fitted PDBs: 9c2f
Q-score: 0.553
Liu F, Wu CG, Tu CL, Glenn I, Meyerowitz J, Kaplan AL, Lyu J, Cheng Z, Tarkhanova OO, Moroz YS, Irwin JJ, Chang W, Shoichet BK, Skiniotis G
Science (2024) 385 pp. eado1868-eado1868 [ Pubmed: 39298584 DOI: doi:10.1126/science.ado1868 ]
- Phosphate ion (94 Da, Ligand)
- Tryptophan (204 Da, Ligand)
- (1r)-1-(2h-1,3-benzodioxol-4-yl)-n-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine (326 Da, Ligand)
- Extracellular calcium-sensing receptor (108 kDa, Protein from Homo sapiens)
- Extracellular calcium-sensing receptor (105 kDa, Protein from Homo sapiens)
- Calcium-sensing receptor bound to compound '54149 (Complex from Homo sapiens)
- Calcium ion (40 Da, Ligand)
- 2-acetamido-2-deoxy-beta-d-glucopyranose (221 Da, Ligand)
Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and Z1834339853
Resolution: 3.8 Å
EM Method: Single-particle
Fitted PDBs: 8gls
Q-score: 0.442
Liu F, Kaplan AL, Levring J, Einsiedel J, Tiedt S, Distler K, Omattage NS, Kondratov IS, Moroz YS, Pietz HL, Irwin JJ, Gmeiner P, Shoichet BK, Chen J
Cell (2024) 187 pp. 3712-3725.e34 [ Pubmed: 38810646 DOI: doi:10.1016/j.cell.2024.04.046 ]
- Cftr (Cellular component from Homo sapiens)
- Magnesium ion (24 Da, Ligand)
- Adenosine-5'-triphosphate (507 Da, Ligand)
- (2s)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate (760 Da, Ligand)
- (2s)-1-(3-amino-6-fluoro-1h-indazol-1-yl)-2-methyl-3-phenoxypropan-1-one (313 Da, Ligand)
- Human cystic fibrosis transmembrane conductance regulator (1 kDa, Protein from Homo sapiens)
- Cystic fibrosis transmembrane conductance regulator (168 kDa, Protein from Homo sapiens)
Resolution: 2.8 Å
EM Method: Single-particle
Fitted PDBs: 8uwl
Q-score: 0.572
Lyu J, Kapolka N, Gumpper R, Alon A, Wang L, Jain MK, Barros-Alvarez X, Sakamoto K, Kim Y, DiBerto J, Kim K, Glenn IS, Tummino TA, Huang S, Irwin JJ, Tarkhanova OO, Moroz Y, Skiniotis G, Kruse AC, Shoichet BK, Roth BL
Science (2024) 384 pp. eadn6354-eadn6354 [ Pubmed: 38753765 DOI: doi:10.1126/science.adn6354 ]
- N,n-diethyl-n'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea (338 Da, Ligand)
- Single-chain variable fragment 16 (scfv16) (30 kDa, Protein from Homo sapiens)
- Guanine nucleotide-binding protein g(i)/g(s)/g(o) subunit gamma-2 (7 kDa, Protein from Homo sapiens)
- Guanine nucleotide-binding protein g(i)/g(s)/g(t) subunit beta-1 (37 kDa, Protein from Homo sapiens)
- 5-ht2ar bound to lisuride in complex with heterotrimeric mini-gq protein and single-chain variable fragment (scfv16) (Complex from Homo sapiens)
- G protein subunit q (gi2-mini-gq chimera) (28 kDa, Protein from Homo sapiens)
- 5-hydroxytryptamine receptor 2a (38 kDa, Protein from Homo sapiens)
5HT2AR-miniGq heterotrimer in complex with a novel agonist obtained from large scale docking
Resolution: 3.0 Å
EM Method: Single-particle
Fitted PDBs: 8v6u
Q-score: 0.54
Lyu J, Kapolka N, Gumpper R, Alon A, Wang L, Jain MK, Barros-Alvarez X, Sakamoto K, Kim Y, DiBerto J, Kim K, Glenn IS, Tummino TA, Huang S, Irwin JJ, Tarkhanova OO, Moroz Y, Skiniotis G, Kruse AC, Shoichet BK, Roth BL
Science (2024) 384 pp. eadn6354-eadn6354 [ Pubmed: 38753765 DOI: doi:10.1126/science.adn6354 ]
- Guanine nucleotide-binding protein g(i)/g(s)/g(o) subunit gamma-2 (7 kDa, Protein from Homo sapiens)
- G protein alpha-subunit q (gi2-mini-gq chimera) (28 kDa, Protein from Homo sapiens)
- 4-{(3r)-1-[(1r)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol (283 Da, Ligand)
- Guanine nucleotide-binding protein g(i)/g(s)/g(t) subunit beta-1 (37 kDa, Protein from Homo sapiens)
- Single-chain variable fragment 16 (scfv16) (30 kDa, Protein from Homo sapiens)
- 5-hydroxytryptamine receptor 2a (38 kDa, Protein from Homo sapiens)
- Active state complex of 5ht2ar with mini-gq heterotrimer stabilized by scfv16 (Complex from Homo sapiens)
Structure of human serotonin transporter bound to small molecule '8090 in lipid nanodisc and NaCl
Resolution: 3.0 Å
EM Method: Single-particle
Fitted PDBs: 7txt
Q-score: 0.549
Singh I, Seth A, Billesbolle CB, Braz J, Rodriguiz RM, Roy K, Bekele B, Craik V, Huang XP, Boytsov D, Pogorelov VM, Lak P, O'Donnell H, Sandtner W, Irwin JJ, Roth BL, Basbaum AI, Wetsel WC, Manglik A, Shoichet BK, Rudnick G
Cell (2023) 186 pp. 2160-2175.e17 [ Pubmed: 37137306 DOI: doi:10.1016/j.cell.2023.04.010 ]
- Fab15b8 light chain (Complex from Mus musculus)
- Sodium-dependent serotonin transporter (61 kDa, Protein from Homo sapiens)
- Fab15b8 heavy chain (Complex from Mus musculus)
- Human serotonin transporter in complex with fab15b8 bound to '8090 in nacl (Complex)
- 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine (263 Da, Ligand)
- Sodium-dependent serotonin transporter (Complex from Homo sapiens)
- 15b8 fab light chain (11 kDa, Protein from Mus musculus)
- 15b8 fab heavy chain (13 kDa, Protein from Mus musculus)
Resolution: 3.47 Å
EM Method: Single-particle
Fitted PDBs: 7w6p
Q-score: 0.056
Fink EA, Xu J, Hubner H, Braz JM, Seemann P, Avet C, Craik V, Weikert D, Schmidt MF, Webb CM, Tolmachova NA, Moroz YS, Huang XP, Kalyanaraman C, Gahbauer S, Chen G, Liu Z, Jacobson MP, Irwin JJ, Bouvier M, Du Y, Shoichet BK, Basbaum AI, Gmeiner P
Science (2022) 377 pp. eabn7065-eabn7065 [ Pubmed: 36173843 DOI: doi:10.1126/science.abn7065 ]
- Alpha-2a adrenergic receptor (50 kDa, Protein from Homo sapiens)
- Guanine nucleotide-binding protein g(i)/g(s)/g(o) subunit gamma-2 (7 kDa, Protein from Homo sapiens)
- Guanine nucleotide-binding protein g(i)/g(s)/g(t) subunit beta-1 (38 kDa, Protein from Homo sapiens)
- Signaling complex of alpha2a adrenergic receptor with goa (Complex from Homo sapiens)
- Scfv (32 kDa, Protein from Mus musculus)
- Guanine nucleotide-binding protein g(o) subunit alpha (40 kDa, Protein from Homo sapiens)
- N-pyridin-4-ylisoquinolin-4-amine (221 Da, Ligand)
Cryo-EM structure of the alpha2A adrenergic receptor GoA signaling complex bound to a biased agonist
Resolution: 3.4 Å
EM Method: Single-particle
Fitted PDBs: 7w7e
Q-score: 0.466
Fink EA, Xu J, Hubner H, Braz JM, Seemann P, Avet C, Craik V, Weikert D, Schmidt MF, Webb CM, Tolmachova NA, Moroz YS, Huang XP, Kalyanaraman C, Gahbauer S, Chen G, Liu Z, Jacobson MP, Irwin JJ, Bouvier M, Du Y, Shoichet BK, Basbaum AI, Gmeiner P
Science (2022) 377 pp. eabn7065-eabn7065 [ Pubmed: 36173843 DOI: doi:10.1126/science.abn7065 ]
- Alpha-2a adrenergic receptor (50 kDa, Protein from Homo sapiens)
- Guanine nucleotide-binding protein g(i)/g(s)/g(o) subunit gamma-2 (7 kDa, Protein from Homo sapiens)
- Guanine nucleotide-binding protein g(i)/g(s)/g(t) subunit beta-1 (38 kDa, Protein from Homo sapiens)
- 5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine (185 Da, Ligand)
- Signaling complex of alpha2a adrenergic receptor with goa (Complex from Homo sapiens)
- Scfv (32 kDa, Protein from Mus musculus)
- Guanine nucleotide-binding protein g(o) subunit alpha (40 kDa, Protein from Homo sapiens)
Resolution: 3.45 Å
EM Method: Single-particle
Fitted PDBs: 7ran
Q-score: 0.49
Kaplan AL, Confair DN, Kim K, Barros-Alvarez X, Rodriguiz RM, Yang Y, Kweon OS, Che T, McCorvy JD, Kamber DN, Phelan JP, Martins LC, Pogorelov VM, DiBerto JF, Slocum ST, Huang XP, Kumar JM, Robertson MJ, Panova O, Seven AB, Wetsel AQ, Wetsel WC, Irwin JJ, Skiniotis G, Shoichet BK, Roth BL, Ellman JA
Nature (2022) 610 pp. 582-591 [ Pubmed: 36171289 DOI: doi:10.1038/s41586-022-05258-z ]
- Guanine nucleotide-binding protein g(i)/g(s)/g(o) subunit gamma-2 (7 kDa, Protein from Homo sapiens)
- Guanine nucleotide-binding protein g(i)/g(s)/g(t) subunit beta-1 (37 kDa, Protein from Homo sapiens)
- 5-ht2ar bound to a tetrahydropyridine agonist (r-69) in complex with heterotrimeric mini-gq protein and single-chain variable fragment (scfv16) (Complex from Homo sapiens)
- Single-chain variable fragment 16 (scfv16) (30 kDa, Protein from Homo sapiens)
- G protein subunit q (gi2-mini-gq chimera) (28 kDa, Protein from Homo sapiens)
- 5-hydroxytryptamine receptor 2a (38 kDa, Protein from Homo sapiens)
- (3r)-3-methyl-5-(1h-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium (214 Da, Ligand)